(5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione

C39H64N2O8 — CID 10462296

About (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione

(5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione (PubChem CID 10462296) has the molecular formula C39H64N2O8 and a molecular weight of 688.95 g/mol. Its IUPAC name is (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione.

Molecular Properties

• Compound Name: (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione
• PubChem CID: 10462296
• Molecular Formula: C39H64N2O8
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.47
• IUPAC Name: (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione
• SMILES: CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C=C(/C)[C@@H](CCNCc2ccccc2)[C@]1(C)O
• InChI: InChI=1S/C39H64N2O8/c1-12-32-39(8,45)30(18-19-40-23-29-16-14-13-15-17-29)25(3)20-24(2)22-38(7,46-11)35(27(5)33(42)28(6)36(44)48-32)49-37-34(43)31(41(9)10)21-26(4)47-37/h13-17,20,24,26-28,30-32,34-35,37,40,43,45H,12,18-19,21-23H2,1-11H3/b25-20-/t24-,26+,27-,28?,30+,31-,32+,34+,35+,37-,38+,39-/m0/s1
• InChIKey: HFJDUJLXVLFAKB-KQQPWWIQSA-N
• XLogP: 4.90
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione?

The IUPAC name of (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione (CID 10462296) is (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione.

What is the SMILES notation for (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione?

The canonical SMILES for (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione is CC[C@H]1OC(=O)C(C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C=C(/C)[C@@H](CCNCc2ccccc2)[C@]1(C)O.

What is the InChIKey of (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione?

The InChIKey is HFJDUJLXVLFAKB-KQQPWWIQSA-N. The full InChI is InChI=1S/C39H64N2O8/c1-12-32-39(8,45)30(18-19-40-23-29-16-14-13-15-17-29)25(3)20-24(2)22-38(7,46-11)35(27(5)33(42)28(6)36(44)48-32)49-37-34(43)31(41(9)10)21-26(4)47-37/h13-17,20,24,26-28,30-32,34-35,37,40,43,45H,12,18-19,21-23H2,1-11H3/b25-20-/t24-,26+,27-,28?,30+,31-,32+,34+,35+,37-,38+,39-/m0/s1.

What are the key properties of (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione?

(5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione has a molecular weight of 688.95 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R,9R,10Z,12R,13S,14R)-12-[2-(benzylamino)ethyl]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-10-ene-2,4-dione is sourced from PubChem (CID 10462296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).